4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one

C22H25NO — CID 134887103

IUPAC4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
SMILESC=CCN(Cc1ccccc1)C(Cc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C22H25NO/c1-4-15-23(17-20-13-9-6-10-14-20)21(22(24)18(2)3)16-19-11-7-5-8-12-19/h4-14,21H,1-2,15-17H2,3H3
InChIKeyBCCDWGAWODJPCI-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.43
Rot. Bonds9

About 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one

4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one (PubChem CID 134887103) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one.

Molecular Properties

Compound Name4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
PubChem CID134887103
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
SMILESC=CCN(Cc1ccccc1)C(Cc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C22H25NO/c1-4-15-23(17-20-13-9-6-10-14-20)21(22(24)18(2)3)16-19-11-7-5-8-12-19/h4-14,21H,1-2,15-17H2,3H3
InChIKeyBCCDWGAWODJPCI-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
2-methoxyethyl (2R)-2-[bis(prop-2-enyl)amino]-3-phenylpropanoate
CID 5325992
2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid
CID 167877093
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387
(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
CID 135043163
bis[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-oxophosphanium
CID 15499310

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one?
The IUPAC name of 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one (CID 134887103) is 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one.
What is the SMILES notation for 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one?
The canonical SMILES for 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one is C=CCN(Cc1ccccc1)C(Cc1ccccc1)C(=O)C(=C)C.
What is the InChIKey of 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one?
The InChIKey is BCCDWGAWODJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-4-15-23(17-20-13-9-6-10-14-20)21(22(24)18(2)3)16-19-11-7-5-8-12-19/h4-14,21H,1-2,15-17H2,3H3.
What are the key properties of 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one?
4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one has a molecular weight of 319.45 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one is sourced from PubChem (CID 134887103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).